[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride

C16H22ClN3O4 — CID 154704636

IUPAC[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride
SMILESCl.N[C@@H](CCC(=O)NOC(=O)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O4.ClH/c17-13(15(21)19-10-4-5-11-19)8-9-14(20)18-23-16(22)12-6-2-1-3-7-12;/h1-3,6-7,13H,4-5,8-11,17H2,(H,18,20);1H/t13-;/m0./s1
InChIKeyIKDLDSIXRRFKIT-ZOWNYOTGSA-N
MW355.82 g/mol
LogP1.03
Rot. Bonds5

About [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride

[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride (PubChem CID 154704636) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride.

Molecular Properties

Compound Name[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride
PubChem CID154704636
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride
SMILESCl.N[C@@H](CCC(=O)NOC(=O)c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H21N3O4.ClH/c17-13(15(21)19-10-4-5-11-19)8-9-14(20)18-23-16(22)12-6-2-1-3-7-12;/h1-3,6-7,13H,4-5,8-11,17H2,(H,18,20);1H/t13-;/m0./s1
InChIKeyIKDLDSIXRRFKIT-ZOWNYOTGSA-N
XLogP1.03
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino]butanoate
CID 90876674
[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
CID 569846
2-amino-4-(dibenzylamino)-1-piperidin-1-ylbutan-1-one
CID 72975484
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]benzamide;hydrochloride
CID 119766235
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
(2S)-2-amino-1-(4-benzoylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119699780
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
CID 85416870
[(1R)-1-benzoyloxypropyl] piperidine-1-carboxylate
CID 175255593

Frequently Asked Questions

What is the IUPAC name of [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride?
The IUPAC name of [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride (CID 154704636) is [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride.
What is the SMILES notation for [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride?
The canonical SMILES for [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride is Cl.N[C@@H](CCC(=O)NOC(=O)c1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride?
The InChIKey is IKDLDSIXRRFKIT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H21N3O4.ClH/c17-13(15(21)19-10-4-5-11-19)8-9-14(20)18-23-16(22)12-6-2-1-3-7-12;/h1-3,6-7,13H,4-5,8-11,17H2,(H,18,20);1H/t13-;/m0./s1.
What are the key properties of [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride?
[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride has a molecular weight of 355.82 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride is sourced from PubChem (CID 154704636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).